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DOE OSTI2020

Materials Data on H5BrO2 by Materials Project

(H2O)2HBr crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two (H2O)2HBr clusters. In one of the (H2O)2HBr clusters, there are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.18 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.15 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.17 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.29 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one H1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three H1+ atoms. In one of the (H2O)2HBr clusters, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.10 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.31 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. Br1- is bonded in a distorted single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H2OH34(O5Br)3Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrobromic acid molecule; one water molecule; and one H34(O5Br)3 ribbon oriented in the (0, 1, 0) direction. In the H34(O5Br)3 ribbon, there are thirty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.25 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the nineteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.29 Å. In the twenty-first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the twenty-second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.21 Å. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.24 Å. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.25 Å. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12SbBr(ClO3)2 by Materials Project

Hg12SbBr(O3Cl)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.27 Å) and one longer (2.66 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.66 Å. The Hg–O bond length is 2.24 Å. The Hg–Cl bond length is 2.83 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Br bond length is 3.13 Å. The Hg–Cl bond length is 3.21 Å. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.65 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.79 Å. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one Hg+1.50+ and one O2- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.26 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.29 Å) and one longer (2.64 Å) Hg–O bond lengths. The Hg–Br bond length is 3.34 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.81 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Cl bond length is 2.84 Å. In the ninth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.23 Å. In the tenth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.37 Å. In the eleventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.25 Å) and one longer (2.74 Å) Hg–O bond lengths. The Hg–Br bond length is 3.39 Å. The Hg–Cl bond length is 3.32 Å. In the twelfth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.30 Å) and one longer (2.70 Å) Hg–O bond lengths. The Hg–Br bond length is 3.07 Å. The Hg–Cl bond length is 3.50 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.05 Å. In the third Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the fourth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.50+ and one Sb3- atom. In the sixth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Br11 by Materials Project

Sm5Br11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sm+2.20+ sites. In the first Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.11 Å. In the second Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.65 Å. In the third Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.11 Å. In the fourth Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.62 Å. In the fifth Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.14 Å. In the sixth Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.09 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Sm+2.20+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to four Sm+2.20+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the ninth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the tenth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2Br9 by Materials Project

Cs3Bi2Br9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.01–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.07–4.23 Å. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Br bond distances ranging from 2.75–3.05 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.15 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.10 Å. Both Br–Bi bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pr4Br9NO by Materials Project

Na2Pr4NOBr9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 3.00–3.16 Å. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr6 pentagonal pyramids. There are a spread of Na–Br bond distances ranging from 2.98–3.18 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.04–3.25 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and six Br1- atoms. The Pr–N bond length is 2.35 Å. The Pr–O bond length is 2.41 Å. There are a spread of Pr–Br bond distances ranging from 3.00–3.32 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.31 Å. The Pr–O bond length is 2.42 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.22 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and four Br1- atoms. The Pr–N bond length is 2.36 Å. The Pr–O bond length is 2.36 Å. There are one shorter (3.10 Å) and three longer (3.14 Å) Pr–Br bond lengths. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share edges with two equivalent OPr4 tetrahedra. O2- is bonded to four Pr3+ atoms to form distorted OPr4 tetrahedra that share edges with two equivalent NPr4 tetrahedra. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Na1+ and two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CuP2Br3O7 by Materials Project

Ba3CuP2O7Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.90 Å. There are a spread of Ba–Br bond distances ranging from 3.31–3.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.30 Å. There are a spread of Ba–Br bond distances ranging from 3.40–3.87 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.93 Å. There are one shorter (3.30 Å) and one longer (3.40 Å) Ba–Br bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are a spread of Cu–Br bond distances ranging from 2.37–2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Br1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Cu–Br bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.70 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.47 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ba2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ba2+ and one Cu1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ and one Cu1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Cu1+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnBr6 by Materials Project

K2SnBr6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.74 Å. In the second K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.51–3.74 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.74 Å. In the fourth K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) K–Br bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six Br1- atoms. There are four shorter (2.65 Å) and two longer (2.67 Å) Sn–Br bond lengths. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the third Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fourth Br1- site, Br1- is bonded to four K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing BrK4Sn square pyramids. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the seventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YBr7 by Materials Project

Ba2YBr7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.95 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.74–2.83 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirteenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(BrO)2 by Materials Project

Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and five Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.41–3.84 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.66 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) Ba–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted pentagonal planar geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3S4Br3 by Materials Project

Re3S4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3S4Br3 clusters. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. The Re–Br bond length is 2.52 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.52 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.43 Å. The Re–Br bond length is 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Re–S bond lengths. The Re–Br bond length is 2.50 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.53 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Br bond length is 2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7IrBr7 by Materials Project

IrTe(TeBr)3Te3Br4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two iridium molecules, two tellurium molecules, two Te3Br4 clusters, and two TeBr clusters. In each Te3Br4 cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.34 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.13 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–2.94 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In each TeBr cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.07 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.01 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te+0.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nd3Br10 by Materials Project

K3Nd3Br10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.87 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.30–3.48 Å. There are three inequivalent Nd+2.33+ sites. In the first Nd+2.33+ site, Nd+2.33+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the second Nd+2.33+ site, Nd+2.33+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 3.00–3.16 Å. In the third Nd+2.33+ site, Nd+2.33+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 3.03–3.46 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three Nd+2.33+ atoms. In the second Br1- site, Br1- is bonded to one K1+ and three Nd+2.33+ atoms to form distorted BrKNd3 tetrahedra that share a cornercorner with one BrK3Nd2 square pyramid, corners with two equivalent BrK2Nd2 tetrahedra, corners with five BrK3Nd2 trigonal bipyramids, an edgeedge with one BrK3Nd2 square pyramid, edges with two BrK3Nd2 trigonal bipyramids, and an edgeedge with one BrK2Nd2 trigonal pyramid. In the third Br1- site, Br1- is bonded to two K1+ and two Nd+2.33+ atoms to form distorted BrK2Nd2 tetrahedra that share a cornercorner with one BrK3Nd2 square pyramid, corners with two equivalent BrKNd3 tetrahedra, corners with five BrK3Nd2 trigonal bipyramids, corners with four equivalent BrK2Nd2 trigonal pyramids, an edgeedge with one BrK3Nd2 square pyramid, and edges with two BrK3Nd2 trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to two K1+ and two Nd+2.33+ atoms to form distorted BrK2Nd2 trigonal pyramids that share corners with three equivalent BrK3Nd2 square pyramids, corners with four equivalent BrK2Nd2 tetrahedra, corners with three BrK3Nd2 trigonal bipyramids, an edgeedge with one BrKNd3 tetrahedra, and edges with three BrK3Nd2 trigonal bipyramids. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to three K1+ and two Nd+2.33+ atoms. In the seventh Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 square pyramids that share corners with two BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, corners with three equivalent BrK2Nd2 trigonal pyramids, edges with two BrKNd3 tetrahedra, edges with three BrK3Nd2 trigonal bipyramids, and a faceface with one BrK3Nd2 trigonal bipyramid. In the eighth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with six BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, edges with two equivalent BrK3Nd2 square pyramids, an edgeedge with one BrK3Nd2 trigonal bipyramid, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 trigonal bipyramid. In the ninth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with four equivalent BrK3Nd2 square pyramids, corners with two BrKNd3 tetrahedra, corners with four equivalent BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, edges with two BrKNd3 tetrahedra, an edgeedge with one BrK3Nd2 trigonal bipyramid, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 trigonal bipyramid. In the tenth Br1- site, Br1- is bonded to three K1+ and two Nd+2.33+ atoms to form distorted BrK3Nd2 trigonal bipyramids that share corners with two BrKNd3 tetrahedra, corners with eight BrK3Nd2 trigonal bipyramids, a cornercorner with one BrK2Nd2 trigonal pyramid, an edgeedge with one BrK3Nd2 square pyramid, edges with two BrKNd3 tetrahedra, an edgeedge with one BrK2Nd2 trigonal pyramid, and a faceface with one BrK3Nd2 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Br3 by Materials Project

Re3Se4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Se4Br3 clusters. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.63 Å. The Re–Br bond length is 2.55 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Br bond length is 2.54 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.56 Å. The Re–Br bond length is 2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.53 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.55–2.59 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.59 Å. The Re–Br bond length is 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 10-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPtBr3NO by Materials Project

KPtNOBr3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one N1-, two equivalent O2-, and six Br1- atoms. The K–N bond length is 2.93 Å. Both K–O bond lengths are 2.90 Å. There are a spread of K–Br bond distances ranging from 3.29–3.72 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Br1- atoms. There are one shorter (2.90 Å) and one longer (3.23 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.36–3.75 Å. There are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a square co-planar geometry to one N1- and three Br1- atoms. The Pt–N bond length is 1.75 Å. There are two shorter (2.48 Å) and one longer (2.57 Å) Pt–Br bond lengths. In the second Pt5+ site, Pt5+ is bonded in a 2-coordinate geometry to one N1-, one O2-, and three Br1- atoms. The Pt–N bond length is 1.71 Å. The Pt–O bond length is 1.89 Å. There are a spread of Pt–Br bond distances ranging from 2.53–2.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. In the second N1- site, N1- is bonded in a distorted linear geometry to one K1+ and one Pt5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Br1- atoms. There are two shorter (2.86 Å) and two longer (3.07 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pt5+, and one Br1- atom. The O–Br bond length is 2.79 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one K1+ and one Pt5+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Pt5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two K1+ and one Pt5+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to three K1+, one Pt5+, and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and three equivalent Br1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.27 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and one Br1- atom. Both Hg–O bond lengths are 2.47 Å. The Hg–Br bond length is 3.02 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.90 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded to three O2- and one Br1- atom to form distorted corner-sharing HgBrO3 trigonal pyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.34 Å. The Hg–Br bond length is 2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg+1.38+ and one O2- atom. The O–O bond length is 1.40 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnHg3Se3Br2 by Materials Project

Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.58 Å. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (3.25 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.52 Å. Both Hg–Br bond lengths are 3.55 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with two equivalent ZnSe4 tetrahedra. Both Hg–Se bond lengths are 3.30 Å. There are two shorter (2.59 Å) and two longer (3.07 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.38 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share a cornercorner with one HgSe2Br4 octahedra and an edgeedge with one ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–Se bond distances ranging from 2.46–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlBi2Te2BrCl4 by Materials Project

AlBi2Te2BrCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one BiTe3Br2Cl octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Te2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.02 Å. There are one shorter (3.36 Å) and one longer (3.39 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.30–3.61 Å. In the second Bi3+ site, Bi3+ is bonded to three Te2-, two Br1-, and one Cl1- atom to form distorted BiTe3Br2Cl octahedra that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent BiTe3Br2Cl octahedra. There are a spread of Bi–Te bond distances ranging from 3.01–3.03 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.75 Å) and one longer (3.77 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.66–4.18 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.97–4.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom.

36 MATERIALS SCIENCE↗